[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone

C19H23ClN4O — CID 9489639

IUPAC[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN4O/c1-13-21-18(22-24(13)16-10-8-15(20)9-11-16)19(25)23-12-4-6-14-5-2-3-7-17(14)23/h8-11,14,17H,2-7,12H2,1H3/t14-,17-/m0/s1
InChIKeyRYEOMHRMMWAWCY-YOEHRIQHSA-N
MW358.87 g/mol
LogP4.02
Rot. Bonds2

About [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone (PubChem CID 9489639) has the molecular formula C19H23ClN4O and a molecular weight of 358.87 g/mol. Its IUPAC name is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
PubChem CID9489639
Molecular FormulaC19H23ClN4O
Molecular Weight358.87 g/mol
Exact Mass358.16
IUPAC Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN4O/c1-13-21-18(22-24(13)16-10-8-15(20)9-11-16)19(25)23-12-4-6-14-5-2-3-7-17(14)23/h8-11,14,17H,2-7,12H2,1H3/t14-,17-/m0/s1
InChIKeyRYEOMHRMMWAWCY-YOEHRIQHSA-N
XLogP4.02
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone with MolForge

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Related Compounds

[1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 78866401
(2S,3aS,7aR)-1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152565
[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 9462600
1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 34839657
1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 78864864
N-[1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperidin-3-yl]acetamide
CID 78892030
1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 78858054
1-[(2R)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperidin-2-yl]ethanone
CID 126827318
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 39976399
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 18157985
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 9490031
1-(4-chlorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 24539442

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?
The IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone (CID 9489639) is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone is Cc1nc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)nn1-c1ccc(Cl)cc1.
What is the InChIKey of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?
The InChIKey is RYEOMHRMMWAWCY-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H23ClN4O/c1-13-21-18(22-24(13)16-10-8-15(20)9-11-16)19(25)23-12-4-6-14-5-2-3-7-17(14)23/h8-11,14,17H,2-7,12H2,1H3/t14-,17-/m0/s1.
What are the key properties of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone has a molecular weight of 358.87 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 9489639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).